1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine

C25H33N5OS — CID 118719810

IUPAC1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIInChI=1S/C25H33N5OS/c1-31-25-10-6-5-9-24(25)29-18-16-28(17-19-29)15-7-3-4-8-21-20-30(27-26-21)22-11-13-23(32-2)14-12-22/h5-6,9-14,20H,3-4,7-8,15-19H2,1-2H3
InChIKeyIXQUACGJMOXDCP-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.53
Rot. Bonds10

About 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine

1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine (PubChem CID 118719810) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine
PubChem CID118719810
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIInChI=1S/C25H33N5OS/c1-31-25-10-6-5-9-24(25)29-18-16-28(17-19-29)15-7-3-4-8-21-20-30(27-26-21)22-11-13-23(32-2)14-12-22/h5-6,9-14,20H,3-4,7-8,15-19H2,1-2H3
InChIKeyIXQUACGJMOXDCP-UHFFFAOYSA-N
XLogP4.53
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine (CID 118719810) is 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine is COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(SC)cc3)nn2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine?
The InChIKey is IXQUACGJMOXDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-31-25-10-6-5-9-24(25)29-18-16-28(17-19-29)15-7-3-4-8-21-20-30(27-26-21)22-11-13-23(32-2)14-12-22/h5-6,9-14,20H,3-4,7-8,15-19H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine?
1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine has a molecular weight of 451.64 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[5-[1-(4-methylsulfanylphenyl)triazol-4-yl]pentyl]piperazine is sourced from PubChem (CID 118719810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).